#------------------------------------------------------------------------------
#$Date: 2021-11-03 21:59:57 +0200 (Wed, 03 Nov 2021) $
#$Revision: 270222 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/90/4519081.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4519081
loop_
_publ_author_name
'Wang, Ruifang'
'Li, Zhiyi'
'Hu, Taiping'
'Tian, Lei'
'Hu, Xiaoxiao'
'Liu, Shihao'
'Cao, Chen'
'Zhu, Ze-Lin'
'Tan, Ji-Hua'
'Yi, Yuanping'
'Wang, Pengfei'
'Lee, Chun-Sing'
'Wang, Ying'
_publ_section_title
;
 Two-Channel Space Charge Transfer-Induced Thermally Activated Delayed
 Fluorescent Materials for Efficient OLEDs with Low Efficiency Roll-Off.
;
_journal_issue                   41
_journal_name_full               'ACS applied materials & interfaces'
_journal_page_first              49066
_journal_page_last               49075
_journal_paper_doi               10.1021/acsami.1c12627
_journal_volume                  13
_journal_year                    2021
_chemical_formula_moiety         'C56 H42 N2 O3 S'
_chemical_formula_sum            'C56 H42 N2 O3 S'
_chemical_formula_weight         822.97
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2020-09-10
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
????
;
_cell_angle_alpha                107.44(3)
_cell_angle_beta                 93.06(3)
_cell_angle_gamma                97.48(3)
_cell_formula_units_Z            2
_cell_length_a                   11.672(2)
_cell_length_b                   13.783(3)
_cell_length_c                   13.798(3)
_cell_measurement_reflns_used    6340
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      27.4816
_cell_measurement_theta_min      1.7682
_cell_volume                     2089.7(8)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      213.15
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_unetI/netI     0.0437
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            29189
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.479
_diffrn_reflns_theta_min         2.537
_exptl_absorpt_coefficient_mu    0.128
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8798
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_description       block
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.246
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     563
_refine_ls_number_reflns         9485
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.158
_refine_ls_R_factor_all          0.0821
_refine_ls_R_factor_gt           0.0679
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0368P)²+1.1662P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1309
_refine_ls_wR_factor_ref         0.1377
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8145
_reflns_number_total             9485
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            am1c12627_si_003.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        2089.5(8)
_cod_database_code               4519081
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.982
_shelx_estimated_absorpt_t_min   0.977
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C28(H28), C5(H5), C8(H8), C2(H2), C42(H42), C55(H55), C26(H26),
 C25(H25), C52(H52), C11(H11), C9(H9), C19(H19), C30(H30), C41(H41), C54(H54),
 C20(H20), C17(H17), C33(H33), C32(H32), C45(H45), C53(H53), C18(H18), C39(H39),
  C31(H31), C10(H10), C40(H40), C48(H48), C46(H46), C47(H47)
2.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C37(H37A,H37B,H37C), C15(H15A,H15B,H15C), C36(H36A,H36B,
 H36C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.27669(5) 0.82435(4) 0.40897(4) 0.03028(13) Uani 1 1 d . . . . .
O1 O 0.17498(14) 0.84502(12) 0.36022(13) 0.0419(4) Uani 1 1 d . . . . .
N2 N 0.62242(16) 0.87789(14) 0.12331(13) 0.0320(4) Uani 1 1 d . . . . .
O2 O 0.31274(14) 0.88723(12) 0.51215(11) 0.0393(4) Uani 1 1 d . . . . .
C6 C 0.28329(18) 0.61695(15) 0.32003(15) 0.0276(4) Uani 1 1 d . . . . .
N1 N 0.18112(15) 0.38762(13) 0.40233(14) 0.0312(4) Uani 1 1 d . . . . .
C51 C 0.4535(2) 0.48252(16) 0.14121(17) 0.0348(5) Uani 1 1 d . . . . .
C1 C 0.25441(18) 0.69374(16) 0.40277(16) 0.0293(4) Uani 1 1 d . . . . .
C24 C 0.39126(19) 0.83196(15) 0.33314(16) 0.0296(4) Uani 1 1 d . . . . .
C4 C 0.20171(18) 0.49188(16) 0.39970(17) 0.0303(5) Uani 1 1 d . . . . .
C7 C 0.07485(18) 0.32438(16) 0.35646(16) 0.0305(5) Uani 1 1 d . . . . .
C22 C 0.35183(19) 0.63547(15) 0.23322(15) 0.0287(4) Uani 1 1 d . . . . .
C16 C 0.2544(2) 0.24322(16) 0.43493(17) 0.0339(5) Uani 1 1 d . . . . .
C27 C 0.54933(19) 0.86304(16) 0.19984(16) 0.0302(5) Uani 1 1 d . . . . .
C29 C 0.5662(2) 0.86687(16) 0.02685(16) 0.0321(5) Uani 1 1 d . . . . .
C3 C 0.1752(2) 0.56949(17) 0.48155(17) 0.0360(5) Uani 1 1 d . . . . .
H3 H 0.140222 0.553475 0.535789 0.043 Uiso 1 1 calc R . . . .
C23 C 0.41077(18) 0.74706(15) 0.25357(15) 0.0280(4) Uani 1 1 d . . . . .
C56 C 0.44987(19) 0.56941(15) 0.22518(16) 0.0302(5) Uani 1 1 d . . . . .
C28 C 0.49175(19) 0.76514(15) 0.18791(16) 0.0302(5) Uani 1 1 d . . . . .
H28 H 0.507709 0.709491 0.134173 0.036 Uiso 1 1 calc R . . . .
O3 O 0.37568(19) 0.38231(15) -0.02472(14) 0.0625(6) Uani 1 1 d . . . . .
C49 C 0.2785(2) 0.52160(17) 0.05036(17) 0.0367(5) Uani 1 1 d . . . . .
C43 C 0.74197(19) 0.87384(16) 0.13626(17) 0.0320(5) Uani 1 1 d . . . . .
C5 C 0.25250(19) 0.51528(16) 0.31936(16) 0.0309(5) Uani 1 1 d . . . . .
H5 H 0.266628 0.461397 0.262943 0.037 Uiso 1 1 calc R . . . .
C44 C 0.26913(19) 0.60555(16) 0.13501(16) 0.0316(5) Uani 1 1 d . . . . .
C35 C 0.7603(2) 0.85832(18) -0.05228(18) 0.0387(5) Uani 1 1 d . . . . .
C38 C 0.8099(2) 0.86809(17) 0.05475(18) 0.0359(5) Uani 1 1 d . . . . .
C8 C -0.0016(2) 0.35327(19) 0.29344(18) 0.0383(5) Uani 1 1 d . . . . .
H8 H 0.012981 0.418809 0.285009 0.046 Uiso 1 1 calc R . . . .
C2 C 0.2005(2) 0.67051(17) 0.48298(17) 0.0353(5) Uani 1 1 d . . . . .
H2 H 0.181483 0.723620 0.537690 0.042 Uiso 1 1 calc R . . . .
C42 C 0.7929(2) 0.87607(18) 0.23119(19) 0.0417(6) Uani 1 1 d . . . . .
H42 H 0.746658 0.878440 0.285336 0.050 Uiso 1 1 calc R . . . .
C50 C 0.3696(2) 0.45609(17) 0.05019(17) 0.0399(6) Uani 1 1 d . . . . .
C55 C 0.5349(2) 0.59367(18) 0.30628(18) 0.0389(5) Uani 1 1 d . . . . .
H55 H 0.534871 0.652723 0.362350 0.047 Uiso 1 1 calc R . . . .
C26 C 0.5336(2) 0.94527(17) 0.28265(17) 0.0369(5) Uani 1 1 d . . . . .
H26 H 0.576196 1.010928 0.293239 0.044 Uiso 1 1 calc R . . . .
C21 C 0.27773(19) 0.33835(16) 0.41694(16) 0.0314(5) Uani 1 1 d . . . . .
C25 C 0.4546(2) 0.92940(16) 0.34919(17) 0.0361(5) Uani 1 1 d . . . . .
H25 H 0.443289 0.984515 0.405667 0.043 Uiso 1 1 calc R . . . .
C34 C 0.6291(2) 0.85581(17) -0.05856(17) 0.0355(5) Uani 1 1 d . . . . .
C52 C 0.5389(2) 0.42037(18) 0.1421(2) 0.0460(6) Uani 1 1 d . . . . .
H52 H 0.540447 0.361572 0.086167 0.055 Uiso 1 1 calc R . . . .
C11 C -0.0466(2) 0.16084(19) 0.31880(19) 0.0431(6) Uani 1 1 d . . . . .
H11 H -0.062019 0.095010 0.326420 0.052 Uiso 1 1 calc R . . . .
C9 C -0.0997(2) 0.2847(2) 0.24295(19) 0.0450(6) Uani 1 1 d . . . . .
H9 H -0.152055 0.304384 0.200869 0.054 Uiso 1 1 calc R . . . .
C12 C 0.05079(19) 0.22852(16) 0.37311(17) 0.0334(5) Uani 1 1 d . . . . .
C19 C 0.4817(2) 0.3265(2) 0.42112(19) 0.0442(6) Uani 1 1 d . . . . .
H19 H 0.558503 0.355442 0.418494 0.053 Uiso 1 1 calc R . . . .
C30 C 0.4465(2) 0.86839(18) 0.01671(18) 0.0394(5) Uani 1 1 d . . . . .
H30 H 0.404915 0.878518 0.074498 0.047 Uiso 1 1 calc R . . . .
C13 C 0.1302(2) 0.20629(17) 0.45242(19) 0.0378(5) Uani 1 1 d . . . . .
C41 C 0.9107(2) 0.8748(2) 0.2459(2) 0.0480(6) Uani 1 1 d . . . . .
H41 H 0.944042 0.875706 0.309810 0.058 Uiso 1 1 calc R . . . .
C54 C 0.6200(2) 0.5324(2) 0.3061(2) 0.0458(6) Uani 1 1 d . . . . .
H54 H 0.677411 0.550257 0.361485 0.055 Uiso 1 1 calc R . . . .
C20 C 0.3916(2) 0.38097(19) 0.41277(18) 0.0383(5) Uani 1 1 d . . . . .
H20 H 0.407392 0.446428 0.404330 0.046 Uiso 1 1 calc R . . . .
C17 C 0.3463(2) 0.19001(19) 0.44127(19) 0.0425(6) Uani 1 1 d . . . . .
H17 H 0.331541 0.125157 0.451235 0.051 Uiso 1 1 calc R . . . .
C33 C 0.5669(2) 0.84267(19) -0.15249(18) 0.0462(6) Uani 1 1 d . . . . .
H33 H 0.607615 0.834632 -0.210687 0.055 Uiso 1 1 calc R . . . .
C32 C 0.4489(2) 0.8411(2) -0.1629(2) 0.0482(6) Uani 1 1 d . . . . .
H32 H 0.409377 0.830558 -0.227279 0.058 Uiso 1 1 calc R . . . .
C45 C 0.1814(2) 0.66385(19) 0.12881(19) 0.0439(6) Uani 1 1 d . . . . .
H45 H 0.173190 0.720255 0.185175 0.053 Uiso 1 1 calc R . . . .
C53 C 0.6203(2) 0.44498(19) 0.2245(2) 0.0486(6) Uani 1 1 d . . . . .
H53 H 0.676632 0.402225 0.225386 0.058 Uiso 1 1 calc R . . . .
C18 C 0.4594(2) 0.2304(2) 0.43323(19) 0.0454(6) Uani 1 1 d . . . . .
H18 H 0.520220 0.192527 0.436021 0.055 Uiso 1 1 calc R . . . .
C14 C 0.1059(2) 0.2713(2) 0.55987(19) 0.0468(6) Uani 1 1 d . . . . .
H14A H 0.161868 0.263947 0.610761 0.070 Uiso 1 1 calc GR . . . .
H14B H 0.028115 0.247511 0.573117 0.070 Uiso 1 1 calc GR . . . .
H14C H 0.112428 0.343065 0.563053 0.070 Uiso 1 1 calc GR . . . .
C39 C 0.9283(2) 0.8683(2) 0.0740(2) 0.0485(6) Uani 1 1 d . . . . .
H39 H 0.975786 0.865750 0.020663 0.058 Uiso 1 1 calc R . . . .
C31 C 0.3894(2) 0.8552(2) -0.0772(2) 0.0466(6) Uani 1 1 d . . . . .
H31 H 0.308949 0.855738 -0.083090 0.056 Uiso 1 1 calc R . . . .
C10 C -0.1210(2) 0.1885(2) 0.2539(2) 0.0486(6) Uani 1 1 d . . . . .
H10 H -0.185930 0.141486 0.217437 0.058 Uiso 1 1 calc R . . . .
C40 C 0.9788(2) 0.8722(2) 0.1682(2) 0.0516(7) Uani 1 1 d . . . . .
H40 H 1.059239 0.873134 0.178598 0.062 Uiso 1 1 calc R . . . .
C48 C 0.2013(2) 0.4979(2) -0.03755(19) 0.0492(6) Uani 1 1 d . . . . .
H48 H 0.207682 0.440918 -0.093971 0.059 Uiso 1 1 calc R . . . .
C46 C 0.1067(3) 0.6401(2) 0.0413(2) 0.0548(7) Uani 1 1 d . . . . .
H46 H 0.048560 0.680646 0.038509 0.066 Uiso 1 1 calc R . . . .
C47 C 0.1165(3) 0.5571(2) -0.0423(2) 0.0564(7) Uani 1 1 d . . . . .
H47 H 0.065519 0.541267 -0.101857 0.068 Uiso 1 1 calc R . . . .
C37 C 0.7887(3) 0.7579(2) -0.1266(2) 0.0577(8) Uani 1 1 d . . . . .
H37A H 0.872293 0.761176 -0.126105 0.087 Uiso 1 1 calc GR . . . .
H37B H 0.755229 0.749609 -0.194974 0.087 Uiso 1 1 calc GR . . . .
H37C H 0.756600 0.699872 -0.105334 0.087 Uiso 1 1 calc GR . . . .
C15 C 0.1111(3) 0.0932(2) 0.4478(2) 0.0578(8) Uani 1 1 d . . . . .
H15A H 0.125354 0.050944 0.380767 0.087 Uiso 1 1 calc GR . . . .
H15B H 0.031653 0.073733 0.460268 0.087 Uiso 1 1 calc GR . . . .
H15C H 0.163973 0.083176 0.499306 0.087 Uiso 1 1 calc GR . . . .
C36 C 0.8161(3) 0.9501(2) -0.0846(2) 0.0590(8) Uani 1 1 d . . . . .
H36A H 0.801794 1.013850 -0.036453 0.088 Uiso 1 1 calc GR . . . .
H36B H 0.782470 0.944358 -0.152260 0.088 Uiso 1 1 calc GR . . . .
H36C H 0.899089 0.949813 -0.085313 0.088 Uiso 1 1 calc GR . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 S1 C1 108.11(10) . . ?
O1 S1 C24 108.42(10) . . ?
O2 S1 O1 116.97(10) . . ?
O2 S1 C1 109.71(10) . . ?
O2 S1 C24 109.61(11) . . ?
C24 S1 C1 103.12(10) . . ?
C29 N2 C27 116.60(18) . . ?
C43 N2 C27 119.67(18) . . ?
C43 N2 C29 121.30(18) . . ?
C1 C6 C22 125.35(18) . . ?
C1 C6 C5 116.83(19) . . ?
C5 C6 C22 117.72(18) . . ?
C7 N1 C4 119.43(17) . . ?
C7 N1 C21 117.80(17) . . ?
C21 N1 C4 119.11(18) . . ?
C56 C51 C50 121.0(2) . . ?
C52 C51 C56 120.1(2) . . ?
C52 C51 C50 118.9(2) . . ?
C6 C1 S1 121.98(16) . . ?
C6 C1 C2 121.71(19) . . ?
C2 C1 S1 116.23(16) . . ?
C23 C24 S1 121.77(16) . . ?
C25 C24 S1 116.56(16) . . ?
C25 C24 C23 121.3(2) . . ?
C3 C4 N1 118.73(19) . . ?
C3 C4 C5 120.3(2) . . ?
C5 C4 N1 120.87(19) . . ?
C8 C7 N1 121.7(2) . . ?
C8 C7 C12 120.5(2) . . ?
C12 C7 N1 117.74(19) . . ?
C6 C22 C56 105.44(16) . . ?
C23 C22 C6 114.63(17) . . ?
C23 C22 C56 106.61(17) . . ?
C44 C22 C6 109.05(17) . . ?
C44 C22 C23 107.88(17) . . ?
C44 C22 C56 113.35(17) . . ?
C21 C16 C13 118.20(19) . . ?
C17 C16 C21 118.3(2) . . ?
C17 C16 C13 123.4(2) . . ?
C28 C27 N2 118.69(19) . . ?
C28 C27 C26 120.3(2) . . ?
C26 C27 N2 120.98(19) . . ?
C34 C29 N2 120.7(2) . . ?
C30 C29 N2 119.5(2) . . ?
C30 C29 C34 119.8(2) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 C4 119.5(2) . . ?
C2 C3 H3 120.2 . . ?
C24 C23 C22 125.61(19) . . ?
C28 C23 C24 117.06(19) . . ?
C28 C23 C22 117.33(18) . . ?
C51 C56 C22 122.6(2) . . ?
C55 C56 C51 118.5(2) . . ?
C55 C56 C22 118.82(19) . . ?
C27 C28 C23 121.65(19) . . ?
C27 C28 H28 119.2 . . ?
C23 C28 H28 119.2 . . ?
C44 C49 C50 121.7(2) . . ?
C44 C49 C48 120.1(2) . . ?
C48 C49 C50 118.2(2) . . ?
C38 C43 N2 120.2(2) . . ?
C42 C43 N2 119.7(2) . . ?
C42 C43 C38 120.0(2) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 C6 121.69(19) . . ?
C4 C5 H5 119.2 . . ?
C49 C44 C22 122.3(2) . . ?
C45 C44 C22 119.52(19) . . ?
C45 C44 C49 118.1(2) . . ?
C38 C35 C34 111.51(19) . . ?
C38 C35 C37 108.7(2) . . ?
C38 C35 C36 109.9(2) . . ?
C34 C35 C37 109.3(2) . . ?
C34 C35 C36 108.7(2) . . ?
C36 C35 C37 108.8(2) . . ?
C43 C38 C35 123.3(2) . . ?
C39 C38 C43 117.2(2) . . ?
C39 C38 C35 119.5(2) . . ?
C7 C8 H8 120.2 . . ?
C7 C8 C9 119.6(2) . . ?
C9 C8 H8 120.2 . . ?
C1 C2 H2 120.1 . . ?
C3 C2 C1 119.8(2) . . ?
C3 C2 H2 120.1 . . ?
C43 C42 H42 119.8 . . ?
C41 C42 C43 120.5(2) . . ?
C41 C42 H42 119.8 . . ?
C51 C50 C49 118.54(19) . . ?
O3 C50 C51 120.9(2) . . ?
O3 C50 C49 120.6(2) . . ?
C56 C55 H55 119.5 . . ?
C54 C55 C56 121.1(2) . . ?
C54 C55 H55 119.5 . . ?
C27 C26 H26 120.5 . . ?
C25 C26 C27 119.1(2) . . ?
C25 C26 H26 120.5 . . ?
C16 C21 N1 117.4(2) . . ?
C20 C21 N1 122.3(2) . . ?
C20 C21 C16 120.3(2) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 C24 120.3(2) . . ?
C26 C25 H25 119.8 . . ?
C29 C34 C35 122.6(2) . . ?
C33 C34 C29 117.5(2) . . ?
C33 C34 C35 119.8(2) . . ?
C51 C52 H52 119.9 . . ?
C53 C52 C51 120.2(2) . . ?
C53 C52 H52 119.9 . . ?
C12 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
C10 C11 C12 121.3(2) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.6(2) . . ?
C10 C9 H9 119.7 . . ?
C7 C12 C13 118.0(2) . . ?
C11 C12 C7 118.1(2) . . ?
C11 C12 C13 123.8(2) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C18 C19 C20 120.5(2) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 C29 120.5(2) . . ?
C31 C30 H30 119.8 . . ?
C16 C13 C14 108.3(2) . . ?
C12 C13 C16 106.43(18) . . ?
C12 C13 C14 108.58(19) . . ?
C12 C13 C15 112.8(2) . . ?
C15 C13 C16 112.5(2) . . ?
C15 C13 C14 108.1(2) . . ?
C42 C41 H41 119.9 . . ?
C40 C41 C42 120.3(3) . . ?
C40 C41 H41 119.9 . . ?
C55 C54 H54 120.0 . . ?
C53 C54 C55 119.9(3) . . ?
C53 C54 H54 120.0 . . ?
C21 C20 H20 120.1 . . ?
C19 C20 C21 119.8(2) . . ?
C19 C20 H20 120.1 . . ?
C16 C17 H17 119.2 . . ?
C18 C17 C16 121.5(2) . . ?
C18 C17 H17 119.2 . . ?
C34 C33 H33 118.7 . . ?
C32 C33 C34 122.6(2) . . ?
C32 C33 H33 118.7 . . ?
C33 C32 H32 120.6 . . ?
C33 C32 C31 118.8(2) . . ?
C31 C32 H32 120.6 . . ?
C44 C45 H45 119.5 . . ?
C46 C45 C44 121.1(2) . . ?
C46 C45 H45 119.5 . . ?
C52 C53 C54 120.2(2) . . ?
C52 C53 H53 119.9 . . ?
C54 C53 H53 119.9 . . ?
C19 C18 C17 119.4(2) . . ?
C19 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C38 C39 H39 118.6 . . ?
C40 C39 C38 122.8(3) . . ?
C40 C39 H39 118.6 . . ?
C30 C31 C32 120.8(3) . . ?
C30 C31 H31 119.6 . . ?
C32 C31 H31 119.6 . . ?
C11 C10 H10 120.1 . . ?
C9 C10 C11 119.8(2) . . ?
C9 C10 H10 120.1 . . ?
C41 C40 C39 119.3(3) . . ?
C41 C40 H40 120.4 . . ?
C39 C40 H40 120.4 . . ?
C49 C48 H48 119.6 . . ?
C47 C48 C49 120.7(2) . . ?
C47 C48 H48 119.6 . . ?
C45 C46 H46 119.7 . . ?
C45 C46 C47 120.6(3) . . ?
C47 C46 H46 119.7 . . ?
C48 C47 C46 119.4(3) . . ?
C48 C47 H47 120.3 . . ?
C46 C47 H47 120.3 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O1 1.4355(17) . ?
S1 O2 1.4339(17) . ?
S1 C1 1.760(2) . ?
S1 C24 1.753(2) . ?
N2 C27 1.437(3) . ?
N2 C29 1.409(3) . ?
N2 C43 1.408(3) . ?
C6 C1 1.395(3) . ?
C6 C22 1.540(3) . ?
C6 C5 1.398(3) . ?
N1 C4 1.437(3) . ?
N1 C7 1.415(3) . ?
N1 C21 1.425(3) . ?
C51 C56 1.402(3) . ?
C51 C50 1.473(3) . ?
C51 C52 1.398(3) . ?
C1 C2 1.399(3) . ?
C24 C23 1.397(3) . ?
C24 C25 1.394(3) . ?
C4 C3 1.384(3) . ?
C4 C5 1.385(3) . ?
C7 C8 1.388(3) . ?
C7 C12 1.403(3) . ?
C22 C23 1.537(3) . ?
C22 C56 1.541(3) . ?
C22 C44 1.536(3) . ?
C16 C21 1.401(3) . ?
C16 C13 1.529(3) . ?
C16 C17 1.389(3) . ?
C27 C28 1.385(3) . ?
C27 C26 1.387(3) . ?
C29 C34 1.401(3) . ?
C29 C30 1.400(3) . ?
C3 H3 0.9400 . ?
C3 C2 1.379(3) . ?
C23 C28 1.393(3) . ?
C56 C55 1.386(3) . ?
C28 H28 0.9400 . ?
O3 C50 1.226(3) . ?
C49 C44 1.397(3) . ?
C49 C50 1.481(3) . ?
C49 C48 1.399(3) . ?
C43 C38 1.399(3) . ?
C43 C42 1.399(3) . ?
C5 H5 0.9400 . ?
C44 C45 1.395(3) . ?
C35 C38 1.518(3) . ?
C35 C34 1.524(3) . ?
C35 C37 1.543(3) . ?
C35 C36 1.542(3) . ?
C38 C39 1.392(3) . ?
C8 H8 0.9400 . ?
C8 C9 1.389(3) . ?
C2 H2 0.9400 . ?
C42 H42 0.9400 . ?
C42 C41 1.383(3) . ?
C55 H55 0.9400 . ?
C55 C54 1.384(3) . ?
C26 H26 0.9400 . ?
C26 C25 1.378(3) . ?
C21 C20 1.393(3) . ?
C25 H25 0.9400 . ?
C34 C33 1.401(3) . ?
C52 H52 0.9400 . ?
C52 C53 1.371(4) . ?
C11 H11 0.9400 . ?
C11 C12 1.392(3) . ?
C11 C10 1.381(3) . ?
C9 H9 0.9400 . ?
C9 C10 1.372(4) . ?
C12 C13 1.522(3) . ?
C19 H19 0.9400 . ?
C19 C20 1.388(3) . ?
C19 C18 1.378(4) . ?
C30 H30 0.9400 . ?
C30 C31 1.375(3) . ?
C13 C14 1.548(3) . ?
C13 C15 1.526(3) . ?
C41 H41 0.9400 . ?
C41 C40 1.363(4) . ?
C54 H54 0.9400 . ?
C54 C53 1.382(4) . ?
C20 H20 0.9400 . ?
C17 H17 0.9400 . ?
C17 C18 1.388(4) . ?
C33 H33 0.9400 . ?
C33 C32 1.374(4) . ?
C32 H32 0.9400 . ?
C32 C31 1.379(4) . ?
C45 H45 0.9400 . ?
C45 C46 1.379(4) . ?
C53 H53 0.9400 . ?
C18 H18 0.9400 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 H14C 0.9700 . ?
C39 H39 0.9400 . ?
C39 C40 1.381(4) . ?
C31 H31 0.9400 . ?
C10 H10 0.9400 . ?
C40 H40 0.9400 . ?
C48 H48 0.9400 . ?
C48 C47 1.373(4) . ?
C46 H46 0.9400 . ?
C46 C47 1.381(4) . ?
C47 H47 0.9400 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 H37C 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 H15C 0.9700 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 H36C 0.9700 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C1 C2 C3 177.14(18) . . . . ?
S1 C24 C23 C22 -10.9(3) . . . . ?
S1 C24 C23 C28 169.94(16) . . . . ?
S1 C24 C25 C26 -169.69(18) . . . . ?
O1 S1 C1 C6 88.4(2) . . . . ?
O1 S1 C1 C2 -88.32(19) . . . . ?
O1 S1 C24 C23 -87.32(19) . . . . ?
O1 S1 C24 C25 86.22(19) . . . . ?
N2 C27 C28 C23 -173.51(19) . . . . ?
N2 C27 C26 C25 174.1(2) . . . . ?
N2 C29 C34 C35 -1.9(3) . . . . ?
N2 C29 C34 C33 178.5(2) . . . . ?
N2 C29 C30 C31 -178.4(2) . . . . ?
N2 C43 C38 C35 -4.4(3) . . . . ?
N2 C43 C38 C39 177.6(2) . . . . ?
N2 C43 C42 C41 -178.3(2) . . . . ?
O2 S1 C1 C6 -142.95(18) . . . . ?
O2 S1 C1 C2 40.3(2) . . . . ?
O2 S1 C24 C23 143.92(18) . . . . ?
O2 S1 C24 C25 -42.5(2) . . . . ?
C6 C1 C2 C3 0.4(3) . . . . ?
C6 C22 C23 C24 -11.2(3) . . . . ?
C6 C22 C23 C28 167.92(18) . . . . ?
C6 C22 C56 C51 111.4(2) . . . . ?
C6 C22 C56 C55 -65.3(2) . . . . ?
C6 C22 C44 C49 -112.7(2) . . . . ?
C6 C22 C44 C45 67.6(2) . . . . ?
N1 C4 C3 C2 176.4(2) . . . . ?
N1 C4 C5 C6 -173.83(19) . . . . ?
N1 C7 C8 C9 174.3(2) . . . . ?
N1 C7 C12 C11 -172.5(2) . . . . ?
N1 C7 C12 C13 9.7(3) . . . . ?
N1 C21 C20 C19 -175.9(2) . . . . ?
C51 C56 C55 C54 -1.7(3) . . . . ?
C51 C52 C53 C54 -1.3(4) . . . . ?
C1 S1 C24 C23 27.1(2) . . . . ?
C1 S1 C24 C25 -159.32(17) . . . . ?
C1 C6 C22 C23 12.2(3) . . . . ?
C1 C6 C22 C56 129.2(2) . . . . ?
C1 C6 C22 C44 -108.8(2) . . . . ?
C1 C6 C5 C4 -3.6(3) . . . . ?
C24 S1 C1 C6 -26.2(2) . . . . ?
C24 S1 C1 C2 157.00(18) . . . . ?
C24 C23 C28 C27 -0.9(3) . . . . ?
C4 N1 C7 C8 11.7(3) . . . . ?
C4 N1 C7 C12 -171.01(19) . . . . ?
C4 N1 C21 C16 170.32(19) . . . . ?
C4 N1 C21 C20 -10.4(3) . . . . ?
C4 C3 C2 C1 -1.1(4) . . . . ?
C7 N1 C4 C3 93.9(3) . . . . ?
C7 N1 C4 C5 -89.3(3) . . . . ?
C7 N1 C21 C16 -31.3(3) . . . . ?
C7 N1 C21 C20 148.0(2) . . . . ?
C7 C8 C9 C10 -0.7(4) . . . . ?
C7 C12 C13 C16 -44.1(3) . . . . ?
C7 C12 C13 C14 72.3(3) . . . . ?
C7 C12 C13 C15 -168.0(2) . . . . ?
C22 C6 C1 S1 8.9(3) . . . . ?
C22 C6 C1 C2 -174.5(2) . . . . ?
C22 C6 C5 C4 173.1(2) . . . . ?
C22 C23 C28 C27 179.89(19) . . . . ?
C22 C56 C55 C54 175.2(2) . . . . ?
C22 C44 C45 C46 179.1(2) . . . . ?
C16 C21 C20 C19 3.4(3) . . . . ?
C16 C17 C18 C19 1.6(4) . . . . ?
C27 N2 C29 C34 -164.95(19) . . . . ?
C27 N2 C29 C30 15.9(3) . . . . ?
C27 N2 C43 C38 167.57(19) . . . . ?
C27 N2 C43 C42 -12.7(3) . . . . ?
C27 C26 C25 C24 -0.2(4) . . . . ?
C29 N2 C27 C28 68.7(3) . . . . ?
C29 N2 C27 C26 -109.4(2) . . . . ?
C29 N2 C43 C38 5.9(3) . . . . ?
C29 N2 C43 C42 -174.4(2) . . . . ?
C29 C34 C33 C32 0.5(4) . . . . ?
C29 C30 C31 C32 -0.6(4) . . . . ?
C3 C4 C5 C6 2.9(3) . . . . ?
C23 C24 C25 C26 3.9(3) . . . . ?
C23 C22 C56 C51 -126.4(2) . . . . ?
C23 C22 C56 C55 56.9(2) . . . . ?
C23 C22 C44 C49 122.2(2) . . . . ?
C23 C22 C44 C45 -57.5(3) . . . . ?
C56 C51 C50 O3 177.2(2) . . . . ?
C56 C51 C50 C49 -1.9(3) . . . . ?
C56 C51 C52 C53 -0.9(4) . . . . ?
C56 C22 C23 C24 -127.5(2) . . . . ?
C56 C22 C23 C28 51.7(2) . . . . ?
C56 C22 C44 C49 4.4(3) . . . . ?
C56 C22 C44 C45 -175.3(2) . . . . ?
C56 C55 C54 C53 -0.5(4) . . . . ?
C28 C27 C26 C25 -4.0(3) . . . . ?
C49 C44 C45 C46 -0.6(4) . . . . ?
C49 C48 C47 C46 -0.8(4) . . . . ?
C43 N2 C27 C28 -93.9(2) . . . . ?
C43 N2 C27 C26 88.1(3) . . . . ?
C43 N2 C29 C34 -2.7(3) . . . . ?
C43 N2 C29 C30 178.16(19) . . . . ?
C43 C38 C39 C40 1.1(4) . . . . ?
C43 C42 C41 C40 0.6(4) . . . . ?
C5 C6 C1 S1 -174.65(16) . . . . ?
C5 C6 C1 C2 1.9(3) . . . . ?
C5 C6 C22 C23 -164.16(19) . . . . ?
C5 C6 C22 C56 -47.2(2) . . . . ?
C5 C6 C22 C44 74.8(2) . . . . ?
C5 C4 C3 C2 -0.5(3) . . . . ?
C44 C22 C23 C24 110.5(2) . . . . ?
C44 C22 C23 C28 -70.4(2) . . . . ?
C44 C22 C56 C51 -7.8(3) . . . . ?
C44 C22 C56 C55 175.46(19) . . . . ?
C44 C49 C50 C51 -1.5(3) . . . . ?
C44 C49 C50 O3 179.5(2) . . . . ?
C44 C49 C48 C47 0.6(4) . . . . ?
C44 C45 C46 C47 0.5(4) . . . . ?
C35 C38 C39 C40 -177.0(2) . . . . ?
C35 C34 C33 C32 -179.1(2) . . . . ?
C38 C43 C42 C41 1.4(3) . . . . ?
C38 C35 C34 C29 3.1(3) . . . . ?
C38 C35 C34 C33 -177.3(2) . . . . ?
C38 C39 C40 C41 0.8(4) . . . . ?
C8 C7 C12 C11 4.8(3) . . . . ?
C8 C7 C12 C13 -172.9(2) . . . . ?
C8 C9 C10 C11 2.5(4) . . . . ?
C42 C43 C38 C35 175.9(2) . . . . ?
C42 C43 C38 C39 -2.1(3) . . . . ?
C42 C41 C40 C39 -1.6(4) . . . . ?
C50 C51 C56 C22 6.8(3) . . . . ?
C50 C51 C56 C55 -176.4(2) . . . . ?
C50 C51 C52 C53 177.9(2) . . . . ?
C50 C49 C44 C22 -0.1(3) . . . . ?
C50 C49 C44 C45 179.6(2) . . . . ?
C50 C49 C48 C47 -178.9(2) . . . . ?
C55 C54 C53 C52 2.0(4) . . . . ?
C26 C27 C28 C23 4.6(3) . . . . ?
C21 N1 C4 C3 -108.1(2) . . . . ?
C21 N1 C4 C5 68.7(3) . . . . ?
C21 N1 C7 C8 -146.6(2) . . . . ?
C21 N1 C7 C12 30.7(3) . . . . ?
C21 C16 C13 C12 43.4(3) . . . . ?
C21 C16 C13 C14 -73.1(3) . . . . ?
C21 C16 C13 C15 167.5(2) . . . . ?
C21 C16 C17 C18 1.9(4) . . . . ?
C25 C24 C23 C22 175.8(2) . . . . ?
C25 C24 C23 C28 -3.3(3) . . . . ?
C34 C29 C30 C31 2.5(3) . . . . ?
C34 C35 C38 C43 0.1(3) . . . . ?
C34 C35 C38 C39 178.0(2) . . . . ?
C34 C33 C32 C31 1.4(4) . . . . ?
C52 C51 C56 C22 -174.4(2) . . . . ?
C52 C51 C56 C55 2.4(3) . . . . ?
C52 C51 C50 O3 -1.7(4) . . . . ?
C52 C51 C50 C49 179.3(2) . . . . ?
C11 C12 C13 C16 138.2(2) . . . . ?
C11 C12 C13 C14 -105.3(3) . . . . ?
C11 C12 C13 C15 14.4(3) . . . . ?
C12 C7 C8 C9 -3.0(3) . . . . ?
C12 C11 C10 C9 -0.6(4) . . . . ?
C30 C29 C34 C35 177.2(2) . . . . ?
C30 C29 C34 C33 -2.4(3) . . . . ?
C13 C16 C21 N1 -8.4(3) . . . . ?
C13 C16 C21 C20 172.3(2) . . . . ?
C13 C16 C17 C18 -174.6(2) . . . . ?
C20 C19 C18 C17 -2.6(4) . . . . ?
C17 C16 C21 N1 174.9(2) . . . . ?
C17 C16 C21 C20 -4.4(3) . . . . ?
C17 C16 C13 C12 -140.1(2) . . . . ?
C17 C16 C13 C14 103.3(3) . . . . ?
C17 C16 C13 C15 -16.0(3) . . . . ?
C33 C32 C31 C30 -1.4(4) . . . . ?
C45 C46 C47 C48 0.2(5) . . . . ?
C18 C19 C20 C21 0.2(4) . . . . ?
C10 C11 C12 C7 -3.1(4) . . . . ?
C10 C11 C12 C13 174.6(2) . . . . ?
C48 C49 C44 C22 -179.6(2) . . . . ?
C48 C49 C44 C45 0.0(3) . . . . ?
C48 C49 C50 C51 178.1(2) . . . . ?
C48 C49 C50 O3 -1.0(4) . . . . ?
C37 C35 C38 C43 -120.4(2) . . . . ?
C37 C35 C38 C39 57.5(3) . . . . ?
C37 C35 C34 C29 123.2(2) . . . . ?
C37 C35 C34 C33 -57.2(3) . . . . ?
C36 C35 C38 C43 120.7(2) . . . . ?
C36 C35 C38 C39 -61.4(3) . . . . ?
C36 C35 C34 C29 -118.2(2) . . . . ?
C36 C35 C34 C33 61.4(3) . . . . ?
